. 2019 Apr 24;141(19):7965–7971. doi: 10.1021/jacs.9b02965

Table 1. Calculated Strains and Geometries from DFT^a.

molecule	ΔH_strain (kJ mol^–1)	R_Zn (Å)	R_N,ideal (Å)	R_N – R_N,ideal (Å)
c-P6[e₆]	131	10.33	7.81	0.49 (T6*)
c-P6[be₅]	115	10.72	8.20	0.10 (T6*)
c-P6[b₅e]	105	12.38	9.86	0.17 (T6)
c-P6[b₆]	100	12.82	10.30	–0.27 (T6)

B3LYP/6-31G*; aryl groups replaced by H to facilitate calculations.

Table 1. Calculated Strains and Geometries from DFTa.